[molpro-user] direct-MC-SCF is filling harddisk
andreas.b.fuchs at basf.com
andreas.b.fuchs at basf.com
Fri Jun 11 11:41:22 BST 2010
Dear all,
I am trying to run a MC-SCF calculation for a rather big system.
In order to prevent molpro from filling my file system, I use the gdirect
option. Nevertheless, the MC-SCF
procedure seems to save data which I cannot locate (du or ls only show
small files). Only df tells me that data
is written to the filesystem since the amount of free memory is
continually decreasing.
By the way, the scratch disk I am using is a ramdisk. Using a normal
harddisk is not possible because then,
the molpro is always waiting for the i/o to be completed and the
calculation does not continue at all.
I'd appreciate your help if you could tell me what is going wrong and how
I could prevent molpro from filling my
filesystems!
Best and thank you in advance
Andreas
input:
memory,500,m
file,2,molpro.wfu
geomtyp=xyz
geometry={z
68
comment
H, 6.17647, 2.33019, 1.28750
C, 6.17647, 1.44059, 0.66850
C, 6.17647, 1.44059, -0.66850
S, 6.17647, -0.11351, 1.49900
S, 6.17647, -0.11351, -1.49900
H, 6.17647, 2.33019, -1.28750
C, 6.17647, -1.08991, 0.00000
C, 6.17647, -2.43951, 0.00000
S, 6.17647, -3.41591, 1.49900
S, 6.17647, -3.41591, -1.49900
C, 6.17647, -4.97001, 0.66850
C, 6.17647, -4.97001, -0.66850
H, 6.17647, -5.85961, 1.28750
H, 6.17647, -5.85961, -1.28750
H, 2.67647, 2.33019, 1.28750
C, 2.67647, 1.44059, 0.66850
C, 2.67647, 1.44059, -0.66850
S, 2.67647, -0.11351, 1.49900
S, 2.67647, -0.11351, -1.49900
H, 2.67647, 2.33019, -1.28750
C, 2.67647, -1.08991, 0.00000
C, 2.67647, -2.43951, 0.00000
S, 2.67647, -3.41591, 1.49900
S, 2.67647, -3.41591, -1.49900
C, 2.67647, -4.97001, 0.66850
C, 2.67647, -4.97001, -0.66850
H, 2.67647, -5.85961, 1.28750
H, 2.67647, -5.85961, -1.28750
C, -0.82353, 0.55739, 1.23870
C, -0.82353, 1.91319, 1.23870
C, -0.82353, 2.66099, 0.00000
C, -0.82353, 1.91319, -1.23870
C, -0.82353, 0.55739, -1.23870
C, -0.82353, -0.19041, 0.00000
H, -0.82353, 0.01159, 2.17670
H, -0.82353, 2.45899, 2.17670
H, -0.82353, 2.45899, -2.17670
H, -0.82353, 0.01159, -2.17670
C, -0.82353, -1.57991, 0.00000
C, -0.82353, 4.05049, 0.00000
C, -0.82353, 4.80239, 1.21280
C, -0.82353, 4.80239, -1.21280
C, -0.82353, -2.33181, 1.21280
C, -0.82353, -2.33181, -1.21280
N, -0.82353, 5.40439, -2.20980
N, -0.82353, 5.40439, 2.20980
N, -0.82353, -2.93381, 2.20980
N, -0.82353, -2.93381, -2.20980
C, -4.32353, 0.55739, 1.23870
C, -4.32353, 1.91319, 1.23870
C, -4.32353, 2.66099, 0.00000
C, -4.32353, 1.91319, -1.23870
C, -4.32353, 0.55739, -1.23870
C, -4.32353, -0.19041, 0.00000
H, -4.32353, 0.01159, 2.17670
H, -4.32353, 2.45899, 2.17670
H, -4.32353, 2.45899, -2.17670
H, -4.32353, 0.01159, -2.17670
C, -4.32353, -1.57991, 0.00000
C, -4.32353, 4.05049, 0.00000
C, -4.32353, 4.80239, 1.21280
C, -4.32353, 4.80239, -1.21280
C, -4.32353, -2.33181, 1.21280
C, -4.32353, -2.33181, -1.21280
N, -4.32353, 5.40439, -2.20980
N, -4.32353, 5.40439, 2.20980
N, -4.32353, -2.93381, 2.20980
N, -4.32353, -2.93381, -2.20980
}
! Def2-SV(P) EMSL Basis Set Exchange Library 6/4/10 3:01 AM
basis={
!
! HYDROGEN (4s) -> [2s]
! HYDROGEN (4s) -> [2s]
s, H , 13.0107010, 1.9622572, 0.44453796, 0.12194962
c, 1.3, 0.19682158E-01, 0.13796524, 0.47831935
c, 4.4, 1
! CARBON (7s,4p,1d) -> [3s,2p,1d]
! CARBON (7s,4p,1d) -> [3s,2p,1d]
s, C , 1238.4016938, 186.29004992, 42.251176346, 11.676557932,
3.5930506482, 0.40245147363, 0.13090182668
c, 1.5, 0.54568832082E-02, 0.40638409211E-01, 0.18025593888,
0.46315121755, 0.44087173314
c, 6.6, 1
c, 7.7, 1
p, C , 9.4680970621, 2.0103545142, 0.54771004707, 0.15268613795
c, 1.3, 0.38387871728E-01, 0.21117025112, 0.51328172114
c, 4.4, 1
d, C , 0.8000000
c, 1.1, 1
! NITROGEN (7s,4p,1d) -> [3s,2p,1d]
! NITROGEN (7s,4p,1d) -> [3s,2p,1d]
s, N , 1712.8415853, 257.64812677, 58.458245853, 16.198367905,
5.0052600809, 0.58731856571, 0.18764592253
c, 1.5, -0.53934125305E-02, -0.40221581118E-01, -0.17931144990,
-0.46376317823, -0.44171422662
c, 6.6, 1
c, 7.7, 1
p, N , 13.571470233, 2.9257372874, 0.79927750754, 0.21954348034
c, 1.3, -0.40072398852E-01, -0.21807045028, -0.51294466049
c, 4.4, 1
d, N , 1.0000000
c, 1.1, 1
! SULFUR (10s,7p,1d) -> [4s,3p,1d]
! SULFUR (10s,7p,1d) -> [4s,3p,1d]
s, S , 9184.9303010, 1381.5105503, 313.87147580, 88.053870623,
27.039914905, 45.648731303, 4.9664522326, 2.0116242047, 0.35661077013,
0.13507221477
c, 1.5, -0.22294387756E-02, -0.16683029937E-01, -0.75262436116E-01,
-0.19376827038, -0.17718020803
c, 6.8, -0.10736062573, 0.65066293018, 0.59712155354
c, 9.9, 1
c, 10.10, 1
p, S , 261.98233439, 61.306894736, 19.103729887, 6.6567720378,
2.3959635161, 0.61776161679, 0.16993376871
c, 1.5, -0.92729929822E-02, -0.66547669241E-01, -0.24828595903,
-0.48703847402, -0.39337850312
c, 6.6, 1
c, 7.7, 1
d, S , 0.5500000
c, 1.1, 1
}
gdirect
{multi
OCC,122,88
CLOSED,118,88
FROZEN,2101.2
WF,416,1,0
START,2101.2
ORBITAL,2140.2
NATORB,PRINT,CI}
put,molden,mos.molden
{pop
density,2140.2}
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